Chemoinformaics analysis of Taraxacoside
Molecular Weight | 398.364 | nRot | 6 |
Heavy Atom Molecular Weight | 376.188 | nRig | 19 |
Exact Molecular Weight | 398.121 | nRing | 3 |
Solubility: LogS | -1.399 | nHRing | 2 |
Solubility: LogP | -0.442 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 52.7494 |
nHD | 4 | BPOL | 30.7506 |
QED | 0.422 |
Synth | 4.042 |
Natural Product Likeliness | 2.055 |
NR-PPAR-gamma | 0.762 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.19 |
HIA | 0.968 |
CACO-2 | -6.007 |
MDCK | 0.000340939 |
BBB | 0.598 |
PPB | 0.252437 |
VDSS | 0.246 |
FU | 0.667098 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.141 |
CL | 3.421 |
T12 | 0.869 |
hERG | 0.048 |
Ames | 0.635 |
ROA | 0.492 |
SkinSen | 0.072 |
Carcinogencity | 0.494 |
EI | 0.008 |
Respiratory | 0.008 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.532559 |